Simulation of the Structure of Dense, Amorphous Bisphenol-A Polycarbonate

摘要

A detailed static atomistic model has been developed to generate dense, glassymicrostructures of bisphenol-A polycarbonate (PC). Microstructures of edge length 18 and 30 Angstrom were generated using periodic continuation conditions and a potential energy minimization. The analysis of these microstructures has yielded insight into various experimental properties of PC. The conformation of the individual chains in the bulk were studied, and although analysis of short range structure did not show any strong spacial correlations, there is a tendency for carbonyl bonds to orient parallel at short distances of about 3 Angstrom. No long range was visible due to the small size of the microstructure.